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However, the diversity of SuFEx hubs and native nucleophiles generates a high-dimensional reaction landscape in which yields and chemoselectivities are not always straightforward to anticipate, limiting its predictability in synthetic planning. Here, we demonstrate that both SuFEx yield and chemoselectivity can be rendered predictable by integrating machine learning with curated reaction data and mechanistic insight. Using large-language-model\u2013enabled agents, we constructed a comprehensive literature-derived data set encompassing successful, low-yielding, and failed SuFEx reactions. Models trained on this data set provide quantitative estimates of reaction yields and enable qualitative forecasting of chemoselectivities across diverse SuFEx hubs, nucleophiles, and additives. DFT calculations reveal how SuFEx-hub electrophilicity, nucleophile acidity, and additive basicity cooperatively govern chemoselectivity, leading to a mechanistically transparent framework for chemoselectivity control. Deployment as a publicly accessible platform, SuFExPredictor, enables model-guided reaction optimization, recovery of unproductive transformations, and late-stage functionalization of drug-relevant molecules.<\/jats:p>","DOI":"10.1021\/jacs.6c04549","type":"journal-article","created":{"date-parts":[[2026,6,4]],"date-time":"2026-06-04T19:46:03Z","timestamp":1780602363000},"page":"24138-24150","source":"Crossref","is-referenced-by-count":4,"title":["Data-Driven, Mechanistically\nGuided Prediction of\nYield and Chemoselectivity in SuFEx Reactions"],"prefix":"10.1021","volume":"148","author":[{"ORCID":"https:\/\/orcid.org\/0009-0008-6625-1239","authenticated-orcid":true,"given":"Hao-Dong","family":"Tan","sequence":"first","affiliation":[{"name":"Shanghai Institute of Organic Chemistry, University of Chinese Academy of Sciences, Chinese Academy of Sciences , , 345 Lingling Road , ,","place":["Shanghai, China, 200032"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ben","family":"Gao","sequence":"additional","affiliation":[{"name":"Shanghai Institute of Organic Chemistry, University of Chinese Academy of Sciences, Chinese Academy of Sciences , , 345 Lingling Road , ,","place":["Shanghai, China, 200032"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huaihai","family":"Huang","sequence":"additional","affiliation":[{"name":"Shanghai Institute of Organic Chemistry, University of Chinese Academy of Sciences, Chinese Academy of Sciences , , 345 Lingling Road , ,","place":["Shanghai, China, 200032"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5529-1875","authenticated-orcid":true,"given":"Tingjun","family":"Xu","sequence":"additional","affiliation":[{"name":"Shanghai Institute of Organic Chemistry, University of Chinese Academy of Sciences, Chinese Academy of Sciences , , 345 Lingling Road , ,","place":["Shanghai, China, 200032"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1370-6662","authenticated-orcid":true,"given":"Yao","family":"Li","sequence":"additional","affiliation":[{"name":"Shanghai Institute of Organic Chemistry, University of Chinese Academy of Sciences, Chinese Academy of Sciences , , 345 Lingling Road , ,","place":["Shanghai, China, 200032"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2767-9124","authenticated-orcid":true,"given":"Jiajia","family":"Dong","sequence":"additional","affiliation":[{"name":"Shanghai Jiao Tong University , , ,","place":["Shanghai, China, 200240"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4541-8702","authenticated-orcid":true,"given":"Xiao-Song","family":"Xue","sequence":"additional","affiliation":[{"name":"Shanghai Institute of Organic Chemistry, University of Chinese Academy of Sciences, Chinese Academy of Sciences , , 345 Lingling Road , ,","place":["Shanghai, China, 200032"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,6,4]]},"reference":[{"key":"2026073023064637300_cit1","doi-asserted-by":"publisher","first-page":"2004","DOI":"10.1002\/1521-3773(20010601)40:11&lt;2004::AID-ANIE2004&gt;3.0.CO;2-5","article-title":"Click Chemistry:\nDiverse Chemical\nFunction from a Few Good Reactions","volume":"40","author":"Kolb","year":"2001","journal-title":"Angew. Chem.,\nInt. Ed."},{"key":"2026073023064637300_cit2a","doi-asserted-by":"publisher","first-page":"8","DOI":"10.1038\/s44160-021-00017-w","article-title":"Click chemistry\nconnections for functional discovery","volume":"1","author":"Finn","year":"2022","journal-title":"Nat. Synth."},{"key":"2026073023064637300_cit2b","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202501229","article-title":"Click Chemistry:\nThe Certainty of Chance (Nobel Lecture)","volume":"64","author":"Sharpless","year":"2025","journal-title":"Angew.\nChem., Int. Ed."},{"key":"2026073023064637300_cit2c","doi-asserted-by":"publisher","DOI":"10.1038\/s43586-025-00421-y","article-title":"Diversity\noriented clicking for modular synthesis","volume":"5","author":"Wang","year":"2025","journal-title":"Nat.\nRev. Methods Primers"},{"key":"2026073023064637300_cit3","doi-asserted-by":"publisher","first-page":"2416","DOI":"10.1016\/j.chempr.2023.08.010","article-title":"Click chemistry\nin polymer science","volume":"9","author":"Hoogenboom","year":"2023","journal-title":"Chem"},{"key":"2026073023064637300_cit4","doi-asserted-by":"publisher","first-page":"13216","DOI":"10.1021\/acs.chemrev.4c00251","article-title":"Click Chemistry for\nBiofunctional Polymers: From Observing to Steering Cell Behavior","volume":"124","author":"Ghosal","year":"2024","journal-title":"Chem. Rev."},{"key":"2026073023064637300_cit5a","doi-asserted-by":"publisher","first-page":"2596","DOI":"10.1002\/1521-3773(20020715)41:14&lt;2596::AID-ANIE2596&gt;3.0.CO;2-4","article-title":"A Stepwise Huisgen Cycloaddition Process: Copper(I)-Catalyzed\nRegioselective \u201cLigation\u201d of Azides and Terminal Alkynes","volume":"41","author":"Rostovtsev","year":"2002","journal-title":"Angew. Chem., Int. 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J."},{"key":"2026073023064637300_cit8b","doi-asserted-by":"publisher","DOI":"10.1038\/s43586-023-00241-y","article-title":"Sulfur\nfluoride exchange","volume":"3","author":"Homer","year":"2023","journal-title":"Nat. Rev. Methods Primers"},{"key":"2026073023064637300_cit9a","doi-asserted-by":"publisher","first-page":"2903","DOI":"10.1002\/anie.201611048","article-title":"Multidimensional\nSuFEx Click Chemistry: Sequential Sulfur(VI) Fluoride Exchange Connections\nof Diverse Modules Launched From An SOF4 Hub","volume":"56","author":"Li","year":"2017","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026073023064637300_cit9b","doi-asserted-by":"publisher","first-page":"8029","DOI":"10.1002\/anie.201902489","article-title":"Biocompatible\nSuFEx Click Chemistry: Thionyl Tetrafluoride (SOF4)-Derived\nConnective Hubs for Bioconjugation to DNA and Proteins","volume":"58","author":"Liu","year":"2019","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026073023064637300_cit10a","doi-asserted-by":"publisher","first-page":"4731","DOI":"10.1039\/C8CS00960K","article-title":"The growing applications of SuFEx\nclick chemistry","volume":"48","author":"Barrow","year":"2019","journal-title":"Chem. Soc. Rev."},{"key":"2026073023064637300_cit10b","doi-asserted-by":"publisher","first-page":"146","DOI":"10.1038\/s41570-021-00352-8","article-title":"Sulfonyl fluorides as targets and\nsubstrates in the development of new synthetic methods","volume":"6","author":"Lou","year":"2022","journal-title":"Nat. Rev. Chem."},{"key":"2026073023064637300_cit10c","doi-asserted-by":"publisher","DOI":"10.1093\/nsr\/nwad123","article-title":"Advances in the construction\nof diverse SuFEx linkers","volume":"10","author":"Zeng","year":"2023","journal-title":"Natl. Sci. 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Chem."},{"key":"2026073023064637300_cit13b","doi-asserted-by":"publisher","first-page":"206","DOI":"10.1038\/s41586-024-07461-6","article-title":"Covalent targeted radioligands\npotentiate radionuclide therapy","volume":"630","author":"Cui","year":"2024","journal-title":"Nature"},{"key":"2026073023064637300_cit13c","doi-asserted-by":"publisher","first-page":"755","DOI":"10.1038\/s41586-025-09286-3","article-title":"SuFEx-based antitubercular compound irreversibly inhibits\nPks13","volume":"645","author":"Krieger","year":"2025","journal-title":"Nature"},{"key":"2026073023064637300_cit13d","doi-asserted-by":"publisher","first-page":"45951","DOI":"10.1021\/jacs.5c11823","article-title":"Chemical Evolution of Double Covalent\nAptamers for Sustained Protein Degradation and Improved Cytotoxicity\nin NK-Cell-Mediated Tumor Therapy","volume":"147","author":"Zhang","year":"2025","journal-title":"J. Am. Chem.\nSoc."},{"key":"2026073023064637300_cit13e","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202517155","article-title":"Synergistic SuFEx-Driven Covalent Cancer Therapy Using\na HER2\/EGFR Bivalent Affinity Protein Drug","volume":"65","author":"Gao","year":"2026","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026073023064637300_cit14","doi-asserted-by":"publisher","first-page":"160","DOI":"10.1038\/s41557-021-00856-2","article-title":"Amino-oxetanes\nas amide isosteres by an alternative defluorosulfonylative coupling\nof sulfonyl fluorides","volume":"14","author":"Rojas","year":"2022","journal-title":"Nat. Chem."},{"key":"2026073023064637300_cit15","doi-asserted-by":"publisher","first-page":"7397","DOI":"10.1002\/anie.202013976","article-title":"A Broad-Spectrum Catalytic\nAmidation of Sulfonyl Fluorides\nand Fluorosulfates","volume":"60","author":"Wei","year":"2021","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026073023064637300_cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-50922-9","article-title":"Intramolecular\nchalcogen bonding activated SuFEx click chemistry\nfor efficient organic-inorganic linking","volume":"15","author":"Wang","year":"2024","journal-title":"Nat.\nCommun."},{"key":"2026073023064637300_cit17","doi-asserted-by":"publisher","DOI":"10.1002\/ceur.202500163","article-title":"Catalytic\nSuFEx Reactivity of Sulfonimidoyl\nFluorides with Functionalized Amines with Automation Applicable Conditions","volume":"3","author":"Deans","year":"2025","journal-title":"ChemistryEurope"},{"key":"2026073023064637300_cit18","doi-asserted-by":"publisher","first-page":"1569","DOI":"10.1055\/a-2410-2039","article-title":"A Practical Guide to SuFEx Chemistry: An Overview of S(VI)-SuFEx\nLinkers and Their Reactivity","volume":"57","author":"Serbetci","year":"2025","journal-title":"Synthesis"},{"key":"2026073023064637300_cit19a","doi-asserted-by":"publisher","first-page":"1856","DOI":"10.1021\/acs.accounts.0c00770","article-title":"Predicting Reaction Yields via Supervised Learning","volume":"54","author":"z\u0307uran\u0301ski","year":"2021","journal-title":"Acc. 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Chem."},{"key":"2026073023064637300_cit19h","doi-asserted-by":"publisher","first-page":"42","DOI":"10.1021\/acs.jcim.3c01524","article-title":"When Yield Prediction Does Not Yield Prediction: An\nOverview of the Current Challenges","volume":"64","author":"Voinarovska","year":"2024","journal-title":"J. Chem.\nInf. Model."},{"key":"2026073023064637300_cit19i","doi-asserted-by":"publisher","first-page":"186","DOI":"10.1126\/science.aar5169","article-title":"Predicting reaction performance in\nC\u2013N cross-coupling using machine learning","volume":"360","author":"Ahneman","year":"2018","journal-title":"Science"},{"key":"2026073023064637300_cit19j","doi-asserted-by":"publisher","first-page":"14722","DOI":"10.1021\/jacs.2c05302","article-title":"Machine Learning\nYield Prediction from NiCOlit, a Small-Size Literature Data Set of\nNickel Catalyzed C\u2013O Couplings","volume":"144","author":"Schleinitz","year":"2022","journal-title":"J. Am.\nChem. Soc."},{"key":"2026073023064637300_cit19k","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202313638","article-title":"High-Throughput Experimentation and Machine Learning-Assisted Optimization\nof Iridium-Catalyzed Cross-Dimerization of Sulfoxonium Ylides","volume":"62","author":"Xu","year":"2023","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026073023064637300_cit19l","doi-asserted-by":"publisher","first-page":"10835","DOI":"10.1039\/D3SC03902A","article-title":"The challenge\nof balancing model sensitivity and robustness in predicting yields:\na benchmarking study of amide coupling reactions","volume":"14","author":"Liu","year":"2023","journal-title":"Chem. Sci."},{"key":"2026073023064637300_cit19m","doi-asserted-by":"publisher","first-page":"7898","DOI":"10.1021\/jacs.2c13093","article-title":"A Machine Learning Approach to Model\nInteraction Effects: Development and Application to Alcohol Deoxyfluorination","volume":"145","author":"z\u0307uran\u0301ski","year":"2023","journal-title":"J. Am. Chem. 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